CID 5716862

Nsc319030

Structural Information

Molecular Formula
C16H9Cl2N3
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=C(C=CC=C3Cl)Cl)/C#N
InChI
InChI=1S/C16H9Cl2N3/c17-12-4-3-5-13(18)11(12)8-10(9-19)16-20-14-6-1-2-7-15(14)21-16/h1-8H,(H,20,21)/b10-8+
InChIKey
HWKSRYZZIQPFOK-CSKARUKUSA-N
Compound name
(E)-2-(1H-benzimidazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

313.01736 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.02464 175.0
[M+Na]+ 336.00658 188.6
[M-H]- 312.01008 176.4
[M+NH4]+ 331.05118 188.5
[M+K]+ 351.98052 177.0
[M+H-H2O]+ 296.01462 160.6
[M+HCOO]- 358.01556 182.9
[M+CH3COO]- 372.03121 184.0
[M+Na-2H]- 333.99203 176.8
[M]+ 313.01681 172.1
[M]- 313.01791 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.